2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide

C23H27Cl2N3O4S — CID 67276474

IUPAC2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C23H27Cl2N3O4S/c1-23(2,32-20-8-4-14(24)10-19(20)25)22(29)27-15-11-16-5-6-17(12-15)28(16)18-7-9-21(26-13-18)33(3,30)31/h4,7-10,13,15-17H,5-6,11-12H2,1-3H3,(H,27,29)/t15?,16-,17+
InChIKeyRJECAITYIMUWDL-ALOPSCKCSA-N
MW512.46 g/mol
LogP4.27
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide

2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide (PubChem CID 67276474) has the molecular formula C23H27Cl2N3O4S and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
PubChem CID67276474
Molecular FormulaC23H27Cl2N3O4S
Molecular Weight512.46 g/mol
Exact Mass511.11
IUPAC Name2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C23H27Cl2N3O4S/c1-23(2,32-20-8-4-14(24)10-19(20)25)22(29)27-15-11-16-5-6-17(12-15)28(16)18-7-9-21(26-13-18)33(3,30)31/h4,7-10,13,15-17H,5-6,11-12H2,1-3H3,(H,27,29)/t15?,16-,17+
InChIKeyRJECAITYIMUWDL-ALOPSCKCSA-N
XLogP4.27
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide (CID 67276474) is 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide is CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The InChIKey is RJECAITYIMUWDL-ALOPSCKCSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4S/c1-23(2,32-20-8-4-14(24)10-19(20)25)22(29)27-15-11-16-5-6-17(12-15)28(16)18-7-9-21(26-13-18)33(3,30)31/h4,7-10,13,15-17H,5-6,11-12H2,1-3H3,(H,27,29)/t15?,16-,17+.
What are the key properties of 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide has a molecular weight of 512.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide is sourced from PubChem (CID 67276474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).